Least-squares refinement of powder diffraction data for unit cell parameters: Program listing for DEC 10 computer

Abstract

This FORTRAN computer program is a time-sharing version of the classic program of Appleman and Evans (1973) and Evans, Appleman, and Handwerker (1963), which indexes powder patterns and refines unit-cell dimensions. The program, originally written to be processed in batch mode for an IBM computer, was modified to run in time-sharing mode on the DEC 10 computer. This version does not depart philosophically from the original program; however, the input and output formats have been adapted to the time-sharing terminal. These modifications and the actual running of the program are not discussed in detail here, as this report is intended only to make the program itself available. Examples of the input and output formats are shown on pages 3-8. Input can be entered through the terminal by two methods. An input file may either be independently created and then entered into the program later, or created directly through the interactive mode of the program. With the latter method a file of the input information may also be saved for later use. Both methods allow for the data to be edited after each refinement run. The output format has been changed to an 80-column width, common to many terminals. Only the last refinement cycle is printed and some of the statistical computations have been surpressed. Using the "Unit Cell" program from the terminal in a "real time" situation emphasizes the versatility of the program. This ability to interact directly with the computer gives the user a better appreciation of the program, its options, the data, and the problem being solved.